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BDBM50543799

E3L060047
Internal ID: BDB060047
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060047/BDB060047.sdf
Basic Properties
Compound ID
E3L060047
Internal ID
BDB060047
Molecular formula
C19H18BrN3O4S
Molecular weight
464.341000
Exact mass
463.020139
XLogP
4.2891
TPSA
97.3900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1770.00000000 nM
1 activity record(s) imported
InChIKey
FCGKIFRWRKXCSL-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(NS(C)(=O)=O)c1
Aliases
BDBM50543799 (preferred) Ethyl 6-bromo-4-[3-(methanesulfonamido)anilino]quinoline-3-carboxylate (source_name) BDBM50543799 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50543799 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543799 Open - 10.1016/j.bmc.2020.115525 PMID: 32371117
PubChem CID155927008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(NS(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060047/BDB060047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060047/BDB060047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060047/BDB060047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060047/BDB060047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060047/BDB060047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50543799 IC50 1770 nM Low DOI: 10.1016/j.bmc.2020.115525
PMID: 32371117 		1